研究目的
Investigating the thermal conductivity of diamond nanothread (DNT) forests and its manipulation through strain engineering.
研究成果
The DNT forest possesses strong anisotropic thermal property, with the thermal conductivity in the thread direction being over 300 times of that in the perpendicular direction. Thermal properties of DNT forest can be manipulated efficiently by strain engineering. The findings provide useful guideline to use DNT forest in thermal management equipment.
研究不足
The study focuses on the thermal conductivity of DNT forests under specific conditions and does not explore other potential applications or properties of DNTs. The simulations are based on molecular dynamics, which may not capture all real-world complexities.
1：Experimental Design and Method Selection:
Non-equilibrium molecular dynamics (MD) simulations were performed to examine the thermal conductivity of DNT forest in different directions. The manipulation technique for the thermal conductivity was explored by strain engineering.
2：Sample Selection and Data Sources:
The model composed of DNTs closely packed and parallel to each other, with each DNT containing one SW transformation and more than nine poly-benzene rings to ensure its structural stability.
3：List of Experimental Equipment and Materials:
The LAMMPS package was used for MD simulations. REBO potential was used to describe the C-C and C-H covalent bonded interaction. The van der Waals interactions were modeled with 12-6 Lennard-Jones potential.
4：Experimental Procedures and Operational Workflow:
The system was divided into 50 slabs with an equal length in the heat transfer direction, where the first slab was assigned to be the cold region while the 26th one was the hot one. By exchanging the kinetic energies between the hottest atom in the heat sink and the coldest one in the heat source, the heat flux in the system was obtained.
5：Data Analysis Methods:
The thermal conductivity was calculated using the Fourier law. The phonon dispersion for the four low-frequency branches was analyzed to understand the origin of strain-induced thermal conductivity change.
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